PubChemLite - Pc(o-16:1(9z)/18:2(9z,12z)) (C42H81NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C42H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,41H,6-13,15,18,21,23-40H2,1-5H3/p+1/b16-14-,19-17-,22-20-/t41-/m1/s1

InChIKey

AXCLECQLCBWNLZ-KZZBVOOISA-O

Compound name

2-[[(2R)-3-[(Z)-hexadec-9-enoxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	743.58238	283.2
[M+Na]+	765.56432	285.6
[M-H]-	741.56782	275.6
[M+NH4]+	760.60892	289.4
[M+K]+	781.53826	287.4
[M+H-H2O]+	725.57236	267.6
[M+HCOO]-	787.57330	291.8
[M+CH3COO]-	801.58895	284.2
[M+Na-2H]-	763.54977	262.2
[M]+	742.57455	280.5
[M]-	742.57565	280.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

743.58238

283.2

[M+Na]+

765.56432

285.6

[M-H]-

741.56782

275.6

[M+NH4]+

760.60892

289.4

[M+K]+

781.53826

287.4

[M+H-H2O]+

725.57236

267.6

[M+HCOO]-

787.57330

291.8

[M+CH3COO]-

801.58895

284.2

[M+Na-2H]-

763.54977

262.2

[M]+

742.57455

280.5

[M]-

742.57565

280.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Pc(o-16:1(9z)/18:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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